2-ヒドロキシベンゾフェノン
2-ヒドロキシベンゾフェノン · o-ヒドロキシベンゾフェノン · 2'-ヒドロキシベンゾフェノン · o-ベンゾイルフェノール · 2-ベンゾイルフェノール · 2ヒドロキシベンゾフェノン · （2-ヒドロキシフェニル）（フェニル）メタノン · 2‐ヒドロキシベンゾフェノン
識別子と物理属性
| CAS No. | 117-99-7 |
|---|---|
| 分子式 | C13H10O2 |
| 平均分子量 | 198.22 g/mol |
| 単同位体質量 | 198.06807956 g/mol |
| SMILES | O=C(c1ccccc1)c1ccccc1O |
| InChIKey | HJIAMFHSAAEUKR-UHFFFAOYSA-N |
| PubChem CID | 8348 |
| ChEMBL | CHEMBL24743 |
| EC No. | 204-226-2 |
| DTXSID | DTXSID5047879 |
| 現地名 | 2-ヒドロキシベンゾフェノン |
化学・物理的性質
| XLogP | 3.5 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 219 |
| 蒸気圧 | 0.00001 [mmHg] |
| Physical Description | Powdermp = 37-39 deg C[Alfa Aesar MSDS] |
| Collision Cross Section | 143.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5047879] |
| 融点 | 37-39 °C (lit.) |
| 沸点 | 171-173 °C/12 mmHg (lit.) |
| 密度 | 1.1184 (rough estimate) |
| 屈折率 | 1.5954 (estimate) |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,2-8°C |
| pKa（酸解離定数） | 8.07±0.30(Predicted) |
| 外観・状態 | 結晶性粉末 |
| 色 | 黄色 |
| 溶解度 | 不溶性 |
| BRN | 1638174 |
| InChI | InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H |
| InChIKey | HJIAMFHSAAEUKR-UHFFFAOYSA-N |
| SMILES | C(C1=CC=CC=C1O)(C1=CC=CC=C1)=O |
| CAS データベース | 117-99-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Methanone, (2-hydroxyphenyl)phenyl-(117-99-7) |
| EPAの化学物質情報 | Methanone, (2-hydroxyphenyl)phenyl- (117-99-7) |
化学的特性
yellow crystalline powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Methanone, (2-hydroxyphenyl)phenyl-Methanone, (2-hydroxyphenyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A skin and strong eye irritant[Alfa Aesar MSDS] See Benzophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.7%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29145000 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-37/39-36 |
| 危険等級 | IRRITANT |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
2-Hydroxybenzophenone was used to quantify the metabolites of unmethylated extracts from the supernatants of Pseudomonas acidovorans cultures grown on 1,1-diphenylethylene.
一般的な説明
2-Hydroxybenzophenone forms copolymer 2-hydroxy, 3-allyl, 4,4′-dimethoxybenzophenone with methyl methacrylate.It forms photostabilizer compounds with 2,2,6,6-tetramethylpiperidine under phase transfer catalysis conditions. It reacts with 3-aminophenyl boronic acid to form macrocyclic boronates.
製法・合成法
製造方法
Preparation by Friedel–Crafts acylation of benzene in the presence of aluminium chloride, with 2-hydroxybenzoyl chloride (salicylic acid chloride), (52%), (39%), at temperature with o-anisoyl chloride. Demethylation occurred during the Friedel–Crafts acylation, especially in the presence of ferric chloride at 130–140°; with 2-ethoxybenzoyl chloride in a boiling water bath (42%).